GENERAL INFO

Title: 000042841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1914.72859528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2304 0.9913 0.0002 1.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4815 -102.4344 -115.1604 4.6432 0.0006 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1914.72859425 Eh
Zero-point correction 0.131938 Eh
Thermal correction to Energy 0.144690 Eh
Thermal correction to Enthalpy 0.145635 Eh
Thermal correction to Gibbs Free Energy 0.091523 Eh
Sum of electronic and zero-point Energies -1914.596656 Eh
Sum of electronic and thermal Energies -1914.583904 Eh
Sum of electronic and thermal Enthalpies -1914.582960 Eh
Sum of electronic and thermal Free Energies -1914.637072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2024 1.0252 0.0002 1.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1176 -102.2426 -115.1601 4.1714 0.0006 0.0016

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